MMsINC Database Search


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MMsINC code: MMs02117624

Type: Ionized
Formula: C₁₅H₂₂N₃O+

SMILES:

O=C1NC(=Nc2c1cccc2)C([NH2+]CCCCC)C

InChI:

InChI=1/C15H21N3O/c1-3-4-7-10-16-11(2)14-17-13-9-6-5-8-12(13)15(19)18-14/h5-6,8-9,11,16H,3-4,7,10H2,1-2H3,(H,17,18,19)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9128 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -3.82063	SlogP: 1.6021	Reactive groups: 0

Topological Properties
Globularity: 0.0346272	Sterimol/B1: 2.57763	Sterimol/B2: 3.77487	Sterimol/B3: 4.27055
Sterimol/B4: 6.30037	Sterimol/L: 16.7325

Surface and Volume Properties
Accessible surface: 541.258	Positive charged surface: 380.02	Negative charged surface: 161.238	Volume: 275.625
Hydrophobic surface: 407.603	Hydrophilic surface: 133.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02117623
KEYORGANICS-ZINC04025585